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Methyl [2-({(benzoylamino)[(2-methylphenyl)amino]methylene}amino)-6-oxo-1,6-dihydro-4-pyrimidinyl]acetate
Cc1ccccc1N/C(=N\C(=O)c2ccccc2)/Nc3[nH]c(cc(=O)n3)CC(=O)OC
InChI=1S/C22H21N5O4/c1-14-8-6-7-11-17(14)24-22(26-20(30)15-9-4-3-5-10-15)27-21-23-16(12-18(28)25-21)13-19(29)31-2/h3-12H,13H2,1-2H3,(H3,23,24,25,26,27,28,30)
JYCSXRHHPBJLRM-UHFFFAOYSA-N
CSID:2221006, http://www.chemspider.com/Chemical-Structure.2221006.html (accessed 11:08, May 11, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 691.44 (Adapted Stein & Brown method) Melting Pt (deg C): 302.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.27E-016 (Modified Grain method) Subcooled liquid VP: 2.83E-013 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 60.7 log Kow used: 1.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28182 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.54E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.064E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.85 (KowWin est) Log Kaw used: -19.409 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.259 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6710 Biowin2 (Non-Linear Model) : 0.8322 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2247 (months ) Biowin4 (Primary Survey Model) : 3.2995 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1782 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4094 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.77E-011 Pa (2.83E-013 mm Hg) Log Koa (Koawin est ): 21.259 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.95E+004 Octanol/air (Koa) model: 4.46E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 198.9622 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.645 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.248E+005 Log Koc: 5.860 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.083E-001 L/mol-sec Kb Half-Life at pH 8: 38.520 days Kb Half-Life at pH 7: 1.055 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.726 (BCF = 5.325) log Kow used: 1.85 (estimated) Volatilization from Water: Henry LC: 9.54E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.257E+018 hours (5.237E+016 days) Half-Life from Model Lake : 1.371E+019 hours (5.713E+017 days) Removal In Wastewater Treatment: Total removal: 2.13 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.03 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 5.35e-008 1.22 1000 Water 26.5 1.44e+003 1000 Soil 73.4 2.88e+003 1000 Sediment 0.089 1.3e+004 0 Persistence Time: 1.76e+003 hr
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